3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile

C22H16F4N4O2 — CID 123958042

IUPAC3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
SMILESCC(Oc1ccc(C#N)cc1C(=O)N1Cc2cn(-c3ccc(F)cc3)nc2C1)C(F)(F)F
InChIInChI=1S/C22H16F4N4O2/c1-13(22(24,25)26)32-20-7-2-14(9-27)8-18(20)21(31)29-10-15-11-30(28-19(15)12-29)17-5-3-16(23)4-6-17/h2-8,11,13H,10,12H2,1H3
InChIKeyRRWOSEXETFGACS-UHFFFAOYSA-N
MW444.39 g/mol
LogP4.37
Rot. Bonds4

About 3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile

3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile (PubChem CID 123958042) has the molecular formula C22H16F4N4O2 and a molecular weight of 444.39 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
PubChem CID123958042
Molecular FormulaC22H16F4N4O2
Molecular Weight444.39 g/mol
Exact Mass444.12
IUPAC Name3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
SMILESCC(Oc1ccc(C#N)cc1C(=O)N1Cc2cn(-c3ccc(F)cc3)nc2C1)C(F)(F)F
InChIInChI=1S/C22H16F4N4O2/c1-13(22(24,25)26)32-20-7-2-14(9-27)8-18(20)21(31)29-10-15-11-30(28-19(15)12-29)17-5-3-16(23)4-6-17/h2-8,11,13H,10,12H2,1H3
InChIKeyRRWOSEXETFGACS-UHFFFAOYSA-N
XLogP4.37
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
The IUPAC name of 3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile (CID 123958042) is 3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
The canonical SMILES for 3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile is CC(Oc1ccc(C#N)cc1C(=O)N1Cc2cn(-c3ccc(F)cc3)nc2C1)C(F)(F)F.
What is the InChIKey of 3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
The InChIKey is RRWOSEXETFGACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N4O2/c1-13(22(24,25)26)32-20-7-2-14(9-27)8-18(20)21(31)29-10-15-11-30(28-19(15)12-29)17-5-3-16(23)4-6-17/h2-8,11,13H,10,12H2,1H3.
What are the key properties of 3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile has a molecular weight of 444.39 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile is sourced from PubChem (CID 123958042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).